CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2H anti	¹A_g
1	2	yes	C2 gauche	¹A

Conformer 1 (C2H anti)

Jump to S1C2

Energy calculated at PBE1PBE/STO-3G

	hartrees
Energy at 0K	-274.186968
Energy at 298.15K
HF Energy	-274.186968
Nuclear repulsion energy	122.557195

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBE1PBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	3278	2892	0.00	75.97	0.14	0.24
2	A_g	1670	1473	0.00	24.51	0.75	0.86
3	A_g	1556	1373	0.00	4.92	0.64	0.78
4	A_g	1226	1082	0.00	6.30	0.60	0.75
5	A_g	1069	943	0.00	8.16	0.35	0.52
6	A_g	453	400	0.00	2.68	0.54	0.70
7	A_u	3392	2992	19.26	0.00	0.00	0.00
8	A_u	1307	1153	6.13	0.00	0.00	0.00
9	A_u	839	740	0.25	0.00	0.00	0.00
10	A_u	77	68	3.31	0.00	0.00	0.00
11	B_g	3376	2978	0.00	60.47	0.75	0.86
12	B_g	1392	1228	0.00	21.18	0.75	0.86
13	B_g	1201	1059	0.00	4.04	0.75	0.86
14	B_u	3286	2898	21.88	0.00	0.00	0.00
15	B_u	1683	1485	0.48	0.00	0.00	0.00
16	B_u	1448	1278	19.99	0.00	0.00	0.00
17	B_u	1241	1095	28.88	0.00	0.00	0.00
18	B_u	279	246	4.64	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 14385.7 cm^-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 12689.7 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/STO-3G

A	B	C
1.05459	0.12023	0.11262

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.421	0.670	0.000
C2	-0.421	-0.670	0.000
F3	-0.421	1.788	0.000
F4	0.421	-1.788	0.000
H5	1.080	0.674	0.898
H6	1.080	0.674	-0.898
H7	-1.080	-0.674	0.898
H8	-1.080	-0.674	-0.898

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5812	1.3991	2.4572	1.1146	1.1146	2.2054	2.2054
C2	1.5812		2.4572	1.3991	2.2054	2.2054	1.1146	1.1146
F3	1.3991	2.4572		3.6729	2.0739	2.0739	2.7020	2.7020
F4	2.4572	1.3991	3.6729		2.7020	2.7020	2.0739	2.0739
H5	1.1146	2.2054	2.0739	2.7020		1.7965	2.5466	3.1165
H6	1.1146	2.2054	2.0739	2.7020	1.7965		3.1165	2.5466
H7	2.2054	1.1146	2.7020	2.0739	2.5466	3.1165		1.7965
H8	2.2054	1.1146	2.7020	2.0739	3.1165	2.5466	1.7965

picture of 1,2-difluoroethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.920	C1	C2	H7	108.545
C1	C2	H8	108.545	C2	C1	F3	110.920
C2	C1	H5	108.545	C2	C1	H6	108.545
F3	C1	H5	110.667	F3	C1	H6	110.667
F4	C2	H7	110.667	F4	C2	H8	110.667
H5	C1	H6	107.386	H7	C2	H8	107.386

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.050
2	C	-0.050
3	F	-0.103
4	F	-0.103
5	H	0.076
6	H	0.076
7	H	0.076
8	H	0.076

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.049	1.445	0.000
y	1.445	-23.990	0.000
z	0.000	0.000	-19.824

Traceless
	x	y	z
x	1.859	1.445	0.000
y	1.445	-4.054	0.000
z	0.000	0.000	2.196

Polar
3z²-r²	4.391
x²-y²	3.942
xy	1.445
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	1.865	-0.220	0.000
y	-0.220	2.136	0.000
z	0.000	0.000	1.649

<r²> (average value of r²) Å²

<r²>	91.217
(<r²>)^1/2	9.551

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at PBE1PBE/STO-3G

	hartrees
Energy at 0K	-274.187731
Energy at 298.15K
HF Energy	-274.187731
Nuclear repulsion energy	124.359208

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBE1PBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3373	2976	6.49	50.85	0.75	0.86
2	A	3276	2890	13.92	67.28	0.07	0.13
3	A	1663	1467	0.19	3.17	0.74	0.85
4	A	1527	1347	5.52	6.33	0.71	0.83
5	A	1368	1207	3.42	14.90	0.74	0.85
6	A	1243	1096	12.69	3.83	0.67	0.80
7	A	1151	1015	2.11	3.61	0.53	0.69
8	A	922	813	0.36	6.67	0.26	0.41
9	A	298	263	0.09	0.41	0.53	0.69
10	A	108	95	1.23	0.16	0.75	0.86
11	B	3381	2982	12.89	10.51	0.75	0.86
12	B	3274	2888	6.66	12.75	0.75	0.86
13	B	1658	1462	2.60	18.86	0.75	0.86
14	B	1519	1340	20.12	3.38	0.75	0.86
15	B	1328	1171	7.10	5.57	0.75	0.86
16	B	1233	1087	5.98	2.57	0.75	0.86
17	B	969	855	4.46	2.97	0.75	0.86
18	B	485	428	4.22	0.74	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 14387.2 cm^-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 12690.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/STO-3G

A	B	C
0.57179	0.15305	0.13527

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.267	0.742	0.503
C2	-0.267	-0.742	0.503
F3	-0.267	1.494	-0.549
F4	0.267	-1.494	-0.549
H5	-0.003	1.197	1.485
H6	1.380	0.716	0.439
H7	0.003	-1.197	1.485
H8	-1.380	-0.716	0.439

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5774	1.3983	2.4706	1.1154	1.1150	2.1895	2.2003
C2	1.5774		2.4706	1.3983	2.1895	2.2003	1.1154	1.1150
F3	1.3983	2.4706		3.0343	2.0722	2.0716	3.3832	2.6639
F4	2.4706	1.3983	3.0343		3.3832	2.6639	2.0722	2.0716
H5	1.1154	2.1895	2.0722	3.3832		1.7989	2.3935	2.5785
H6	1.1150	2.2003	2.0716	2.6639	1.7989		2.5785	3.1088
H7	2.1895	1.1154	3.3832	2.0722	2.3935	2.5785		1.7989
H8	2.2003	1.1150	2.6639	2.0716	2.5785	3.1088	1.7989

picture of 1,2-difluoroethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	112.117	C1	C2	H7	107.563
C1	C2	H8	108.396	C2	C1	F3	112.117
C2	C1	H5	107.563	C2	C1	H6	108.396
F3	C1	H5	110.554	F3	C1	H6	110.526
F4	C2	H7	110.554	F4	C2	H8	110.526
H5	C1	H6	107.520	H7	C2	H8	107.520

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.050
2	C	-0.050
3	F	-0.104
4	F	-0.104
5	H	0.075
6	H	0.078
7	H	0.075
8	H	0.078

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	1.411	1.411
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.895	0.802	0.000
y	0.802	-22.499	0.000
z	0.000	0.000	-20.133

Traceless
	x	y	z
x	1.421	0.802	0.000
y	0.802	-2.485	0.000
z	0.000	0.000	1.064

Polar
3z²-r²	2.128
x²-y²	2.604
xy	0.802
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	1.730	-0.081	0.000
y	-0.081	1.952	0.000
z	0.000	0.000	1.971

<r²> (average value of r²) Å²

<r²>	82.862
(<r²>)^1/2	9.103

All results from a given calculation for C₂H₄F₂ (1,2-difluoroethane)

using model chemistry: PBE1PBE/STO-3G

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C2H4F2 (1,2-difluoroethane)

using model chemistry: PBE1PBE/STO-3G

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

All results from a given calculation for C₂H₄F₂ (1,2-difluoroethane)